2-(dimethylamino)-8-(2-hydroxy-8-methylquinolin-3-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 439511
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12sc(nc1CNC(=O)CC2c1c(nc2c(c1)cccc2C)O)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3cccc(c3nc1O)C)sc(n2)N(C)C
• InChI: InChI=1S/C19H20N4O2S/c1-10-5-4-6-11-7-13(18(25)22-16(10)11)12-8-15(24)20-9-14-17(12)26-19(21-14)23(2)3/h4-7,12H,8-9H2,1-3H3,(H,20,24)(H,22,25)
• InChIKey: XQDZNWLOURGVTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-(2-hydroxy-8-methylquinolin-3-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-(dimethylamino)-8-(2-hydroxy-8-methylquinolin-3-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-(dimethylamino)-8-(2-hydroxy-8-methylquinolin-3-yl)-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 11.506927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2710457
• LogD (pH = 7.4): 3.271276
• Log P: 3.2713127
• 摩尔折射率: 101.5898 cm^3
• 极化性: 39.335587 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.54
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2